3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid

C14H14BrNO3S — CID 83035166

IUPAC3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid
SMILESCCc1c(-c2ccc(OC)c(Br)c2)sc(C(=O)O)c1N
InChIInChI=1S/C14H14BrNO3S/c1-3-8-11(16)13(14(17)18)20-12(8)7-4-5-10(19-2)9(15)6-7/h4-6H,3,16H2,1-2H3,(H,17,18)
InChIKeyMIZMBPQZZWEBLV-UHFFFAOYSA-N
MW356.24 g/mol
LogP4.03
Rot. Bonds4

About 3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid

3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid (PubChem CID 83035166) has the molecular formula C14H14BrNO3S and a molecular weight of 356.24 g/mol. Its IUPAC name is 3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid
PubChem CID83035166
Molecular FormulaC14H14BrNO3S
Molecular Weight356.24 g/mol
Exact Mass354.99
IUPAC Name3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid
SMILESCCc1c(-c2ccc(OC)c(Br)c2)sc(C(=O)O)c1N
InChIInChI=1S/C14H14BrNO3S/c1-3-8-11(16)13(14(17)18)20-12(8)7-4-5-10(19-2)9(15)6-7/h4-6H,3,16H2,1-2H3,(H,17,18)
InChIKeyMIZMBPQZZWEBLV-UHFFFAOYSA-N
XLogP4.03
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.24
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-5-(2,4-dimethoxyphenyl)-4-ethylthiophene-2-carboxylic acid
CID 83036757
3-amino-5-(4-ethoxyphenyl)-4-ethylthiophene-2-carboxylic acid
CID 83034427
ethyl 3-amino-5-(3-bromo-4-fluorophenyl)-4-ethylthiophene-2-carboxylate
CID 107955531
methyl 3-amino-4-ethyl-5-phenylthiophene-2-carboxylate
CID 61312784
ethyl 3-amino-5-(3-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylate
CID 63398955
4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylic acid
CID 82135516
ethyl 2-amino-4-(3-bromo-4-methoxyphenyl)-1,3-thiazole-5-carboxylate
CID 90477372
3-amino-5-(2-chloro-4-methylphenyl)-4-ethylthiophene-2-carboxylic acid
CID 106861777
3-amino-5-(2,5-dimethoxyphenyl)-4-methylthiophene-2-carboxylic acid
CID 83034674
ethyl 3-amino-5-(3-chlorophenyl)-4-ethylthiophene-2-carboxylate
CID 63398785
methyl 3-amino-5-(5-bromofuran-2-yl)-4-ethylthiophene-2-carboxylate
CID 61312977
3-amino-4-ethyl-5-(2-methyl-5-nitrophenyl)thiophene-2-carboxylic acid
CID 83035299

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid?
The IUPAC name of 3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid (CID 83035166) is 3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid.
What is the SMILES notation for 3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid?
The canonical SMILES for 3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid is CCc1c(-c2ccc(OC)c(Br)c2)sc(C(=O)O)c1N.
What is the InChIKey of 3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid?
The InChIKey is MIZMBPQZZWEBLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO3S/c1-3-8-11(16)13(14(17)18)20-12(8)7-4-5-10(19-2)9(15)6-7/h4-6H,3,16H2,1-2H3,(H,17,18).
What are the key properties of 3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid?
3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid has a molecular weight of 356.24 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-(3-bromo-4-methoxyphenyl)-4-ethylthiophene-2-carboxylic acid is sourced from PubChem (CID 83035166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).